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- W1667683170 abstract "The interaction of energetic hydrogen (25–50 eV) with fullerite is studied theoretically to determine if endohedral H@C60 is feasible. Ab initio quantum calculations are used to calculate the binding energy of various H–C60 configurations and these are used in the fitting of a classical many-body C–H potential. Molecular-dynamics simulations are carried out of the interaction of individual H atoms with a fullerite crystal at both 25 and 50 eV using this classical potential. It is shown to be feasible to implant H atoms with a good probability within the surface layer fullerene molecules, thus suggesting an experimental procedure for the production of H@C60." @default.
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- W1667683170 date "1999-11-22" @default.
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- W1667683170 title "H–C 60 and low energy H impact with fullerite" @default.
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- W1667683170 doi "https://doi.org/10.1063/1.479837" @default.
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